MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02335303

Type: Neutral
Formula: C₁₁H₁₂N₂O₅

SMILES:

OC(=O)c1cc(NC(=O)CCC)cc([N+](=O)[O-])c1

InChI:

InChI=1/C11H12N2O5/c1-2-3-10(14)12-8-4-7(11(15)16)5-9(6-8)13(17)18/h4-6H,2-3H2,1H3,(H,12,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8931 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -3.07095	SlogP: 2.0316	Reactive groups: 0

Topological Properties
Globularity: 0.0235309	Sterimol/B1: 2.69218	Sterimol/B2: 2.99761	Sterimol/B3: 4.91406
Sterimol/B4: 5.52346	Sterimol/L: 14.4641

Surface and Volume Properties
Accessible surface: 470.872	Positive charged surface: 257.367	Negative charged surface: 213.504	Volume: 217.75
Hydrophobic surface: 223.458	Hydrophilic surface: 247.414

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02335304
NCID-ZINC01706885